Magnesium in PDB 8qsc: Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853).

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853)., PDB code: 8qsc was solved by M.Konstantinidou, H.Vickery, M.A.M.Pennings, J.Virta, E.J.Visser, M.C.M.Oetelaar, M.Overmans, J.Neitz, C.Ottmann, L.Brunsveld, M.R.Arkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.31 / 1.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.854, 89.58, 117.553, 90, 90, 90
R / Rfree (%)	17.5 / 20.4

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853). also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Bromine	(Br)	2 atoms

The binding sites of Magnesium atom in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853). (pdb code 8qsc). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853)., PDB code: 8qsc:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853).


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:39.9 occ:1.00 O A:HOH415 1.7 52.7 1.0 O A:HOH581 2.1 46.9 1.0 O A:HOH434 2.2 35.0 1.0 OE2 A:GLU89 2.4 25.5 1.0 CD A:GLU89 3.5 23.8 1.0 O A:HOH498 3.8 40.4 1.0 CG A:GLU89 4.2 22.9 1.0 OE1 A:GLU89 4.4 22.5 1.0 O A:HOH582 4.4 34.2 1.0 NH1 A:ARG85 4.5 33.1 1.0 OE1 A:GLN93 4.6 24.9 1.0 CG A:GLU86 4.7 30.6 1.0 NE2 A:GLN93 4.8 23.6 1.0 CB A:GLU89 4.9 22.4 1.0 OG1 A:THR90 4.9 24.9 1.0

Magnesium binding site 2 out of 5 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853).


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853). within 5.0Å range:

Magnesium binding site 3 out of 5 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853).


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:49.6 occ:1.00 NZ A:LYS32 3.3 36.0 1.0 CE A:LYS32 4.1 33.2 1.0 CD A:LYS32 4.3 29.1 1.0 O A:HOH510 4.4 43.2 1.0 CA A:GLU2 4.4 22.6 1.0 O A:MET1 4.4 28.4 1.0 N A:ARG3 4.8 18.3 1.0 CG A:GLU2 5.0 23.2 1.0

Magnesium binding site 4 out of 5 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853).


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ J:Mg303 b:37.0 occ:1.00 O J:HOH419 2.2 36.2 1.0 O J:HOH544 2.2 50.0 1.0 O J:HOH570 2.3 45.6 1.0 O J:HOH524 2.4 41.0 1.0 OE2 J:GLU89 2.7 22.6 1.0 O J:HOH543 3.7 40.1 1.0 CD J:GLU89 3.7 22.1 1.0 O J:HOH540 4.1 30.8 1.0 OE1 J:GLN93 4.2 23.0 1.0 CG J:GLU89 4.3 18.9 1.0 NE2 J:GLN93 4.5 21.3 1.0 OE1 J:GLU89 4.6 17.4 1.0 CD J:GLN93 4.8 21.5 1.0 O J:HOH464 4.8 34.8 1.0 OG1 J:THR90 4.8 23.2 1.0 NH1 J:ARG85 4.8 18.9 1.0 CB J:GLU89 4.9 18.3 1.0

Magnesium binding site 5 out of 5 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853).


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ J:Mg304 b:62.7 occ:1.00 O J:HOH450 2.8 47.3 1.0 OG J:SER74 3.1 59.4 1.0 CB J:SER74 3.8 51.2 1.0 OE2 J:GLU76 3.9 42.1 1.0 OE1 J:GLU76 4.5 50.8 1.0 OE2 J:GLU72 4.5 68.8 1.0 CD J:GLU76 4.7 46.6 1.0 CA J:SER74 4.8 53.2 1.0 CD J:GLU72 4.9 60.6 1.0

M.Konstantinidou, H.Vickery, M.A.M.Pennings, J.Virta, E.J.Visser, M.C.M.Oetelaar, M.Overmans, J.Neitz, C.Ottmann, L.Brunsveld, M.R.Arkin. Small Molecule Stabilization of the 14-3-3SIGMA/Craf Complex Inhibits the Mapk Pathway To Be Published.